Materials Data on LiNdS2 by Materials Project

Abstract

LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.84 Å) Li–S bond lengths. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.83 Å) Nd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.83 Å) S–Nd bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.84 Å) S–Li bond lengths.